methyl 2-[(3S,4S,6R)-6-[(E,4S,7S)-4,7-dihydroxy-6-methyloct-5-enyl]-6-methoxy-4-methyldioxan-3-yl]acetate

C18H32O7 — CID 46850185

IUPACmethyl 2-[(3S,4S,6R)-6-[(E,4S,7S)-4,7-dihydroxy-6-methyloct-5-enyl]-6-methoxy-4-methyldioxan-3-yl]acetate
SMILESCOC(=O)C[C@@H]1OO[C@@](CCC[C@H](O)/C=C(\C)[C@H](C)O)(OC)C[C@@H]1C
InChIInChI=1S/C18H32O7/c1-12(14(3)19)9-15(20)7-6-8-18(23-5)11-13(2)16(24-25-18)10-17(21)22-4/h9,13-16,19-20H,6-8,10-11H2,1-5H3/b12-9+/t13-,14-,15-,16-,18+/m0/s1
InChIKeyRYTLTFXUUGNKPI-QPRNDSPNSA-N
MW360.45 g/mol
LogP2.11
Rot. Bonds9

About methyl 2-[(3S,4S,6R)-6-[(E,4S,7S)-4,7-dihydroxy-6-methyloct-5-enyl]-6-methoxy-4-methyldioxan-3-yl]acetate

methyl 2-[(3S,4S,6R)-6-[(E,4S,7S)-4,7-dihydroxy-6-methyloct-5-enyl]-6-methoxy-4-methyldioxan-3-yl]acetate (PubChem CID 46850185) has the molecular formula C18H32O7 and a molecular weight of 360.45 g/mol. Its IUPAC name is methyl 2-[(3S,4S,6R)-6-[(E,4S,7S)-4,7-dihydroxy-6-methyloct-5-enyl]-6-methoxy-4-methyldioxan-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S,4S,6R)-6-[(E,4S,7S)-4,7-dihydroxy-6-methyloct-5-enyl]-6-methoxy-4-methyldioxan-3-yl]acetate
PubChem CID46850185
Molecular FormulaC18H32O7
Molecular Weight360.45 g/mol
Exact Mass360.21
IUPAC Namemethyl 2-[(3S,4S,6R)-6-[(E,4S,7S)-4,7-dihydroxy-6-methyloct-5-enyl]-6-methoxy-4-methyldioxan-3-yl]acetate
SMILESCOC(=O)C[C@@H]1OO[C@@](CCC[C@H](O)/C=C(\C)[C@H](C)O)(OC)C[C@@H]1C
InChIInChI=1S/C18H32O7/c1-12(14(3)19)9-15(20)7-6-8-18(23-5)11-13(2)16(24-25-18)10-17(21)22-4/h9,13-16,19-20H,6-8,10-11H2,1-5H3/b12-9+/t13-,14-,15-,16-,18+/m0/s1
InChIKeyRYTLTFXUUGNKPI-QPRNDSPNSA-N
XLogP2.11
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze methyl 2-[(3S,4S,6R)-6-[(E,4S,7S)-4,7-dihydroxy-6-methyloct-5-enyl]-6-methoxy-4-methyldioxan-3-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S,4S,6R)-6-[(E,4S,7S)-4,7-dihydroxy-6-methyloct-5-enyl]-6-methoxy-4-methyldioxan-3-yl]acetate?
The IUPAC name of methyl 2-[(3S,4S,6R)-6-[(E,4S,7S)-4,7-dihydroxy-6-methyloct-5-enyl]-6-methoxy-4-methyldioxan-3-yl]acetate (CID 46850185) is methyl 2-[(3S,4S,6R)-6-[(E,4S,7S)-4,7-dihydroxy-6-methyloct-5-enyl]-6-methoxy-4-methyldioxan-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3S,4S,6R)-6-[(E,4S,7S)-4,7-dihydroxy-6-methyloct-5-enyl]-6-methoxy-4-methyldioxan-3-yl]acetate?
The canonical SMILES for methyl 2-[(3S,4S,6R)-6-[(E,4S,7S)-4,7-dihydroxy-6-methyloct-5-enyl]-6-methoxy-4-methyldioxan-3-yl]acetate is COC(=O)C[C@@H]1OO[C@@](CCC[C@H](O)/C=C(\C)[C@H](C)O)(OC)C[C@@H]1C.
What is the InChIKey of methyl 2-[(3S,4S,6R)-6-[(E,4S,7S)-4,7-dihydroxy-6-methyloct-5-enyl]-6-methoxy-4-methyldioxan-3-yl]acetate?
The InChIKey is RYTLTFXUUGNKPI-QPRNDSPNSA-N. The full InChI is InChI=1S/C18H32O7/c1-12(14(3)19)9-15(20)7-6-8-18(23-5)11-13(2)16(24-25-18)10-17(21)22-4/h9,13-16,19-20H,6-8,10-11H2,1-5H3/b12-9+/t13-,14-,15-,16-,18+/m0/s1.
What are the key properties of methyl 2-[(3S,4S,6R)-6-[(E,4S,7S)-4,7-dihydroxy-6-methyloct-5-enyl]-6-methoxy-4-methyldioxan-3-yl]acetate?
methyl 2-[(3S,4S,6R)-6-[(E,4S,7S)-4,7-dihydroxy-6-methyloct-5-enyl]-6-methoxy-4-methyldioxan-3-yl]acetate has a molecular weight of 360.45 g/mol, XLogP of 2.11, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S,4S,6R)-6-[(E,4S,7S)-4,7-dihydroxy-6-methyloct-5-enyl]-6-methoxy-4-methyldioxan-3-yl]acetate is sourced from PubChem (CID 46850185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).